10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

C13H24N4O6 — CID 177187641

IUPAC10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
SMILESCCN1CCN(C(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C13H24N4O6/c1-2-14-3-5-15(11(18)19)7-9-17(13(22)23)10-8-16(6-4-14)12(20)21/h2-10H2,1H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyDQAWKVJEUKLOBJ-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.26
Rot. Bonds1

About 10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (PubChem CID 177187641) has the molecular formula C13H24N4O6 and a molecular weight of 332.36 g/mol. Its IUPAC name is 10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.

Molecular Properties

Compound Name10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
PubChem CID177187641
Molecular FormulaC13H24N4O6
Molecular Weight332.36 g/mol
Exact Mass332.17
IUPAC Name10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
SMILESCCN1CCN(C(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC1
InChIInChI=1S/C13H24N4O6/c1-2-14-3-5-15(11(18)19)7-9-17(13(22)23)10-8-16(6-4-14)12(20)21/h2-10H2,1H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyDQAWKVJEUKLOBJ-UHFFFAOYSA-N
XLogP0.26
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 66730221
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CID 167020514
N,4-diethylpiperazine-1-carboxamide
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4-[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde
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1-(4-ethylpiperazin-1-yl)-2-(methylamino)ethanone
CID 24706244
(2S)-2-chloro-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7986281
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CID 5149334
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CID 177062456

Frequently Asked Questions

What is the IUPAC name of 10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The IUPAC name of 10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (CID 177187641) is 10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.
What is the SMILES notation for 10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The canonical SMILES for 10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is CCN1CCN(C(=O)O)CCN(C(=O)O)CCN(C(=O)O)CC1.
What is the InChIKey of 10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The InChIKey is DQAWKVJEUKLOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O6/c1-2-14-3-5-15(11(18)19)7-9-17(13(22)23)10-8-16(6-4-14)12(20)21/h2-10H2,1H3,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 0.26, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is sourced from PubChem (CID 177187641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).